#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011564
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e501
_journal_page_last  e502
_publ_section_title
;
trans-Bis[2,3-diamino-(R,S)-propionato-N,N']diaquacopper(II) dihydrate
;
loop_
_publ_author_name
  'Chapman, James'
  'Pickett, Nigel L.'
  'Kolawole, Gabriel'
  'Motevalli, Majid'
  "O'Brien, Paul"
_chemical_formula_moiety  'C6 H18 Cu1 N4 O6, 2H2 O'
_chemical_formula_sum  'C6 H22 Cu N4 O8'
_chemical_formula_iupac  '[Cu (C3 H7 N2 O2)2 (H2 O)2], 2H2 O'
_chemical_formula_weight  341.82
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.5070(10)
_cell_length_b  7.448(2)
_cell_length_c  7.735(2)
_cell_angle_alpha  109.25(4)
_cell_angle_beta  95.11(4)
_cell_angle_gamma  109.52(5)
_cell_volume  325.10(13)
_cell_formula_units_Z  1
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.746
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cu1 0 0 0  .01351(19) Uani d S 1 . . Cu
  N1  .2830(4)  .1141(5)  -.0823(4)  .0165(5) Uani d . 1 . . N
  N2  -.1296(4)  .1150(5)  -.1651(4)  .0162(5) Uani d . 1 . . N
  O1  .6085(4)  .3693(4)  -.1976(3)  .0225(5) Uani d . 1 . . O
  O2  .3838(4)  .2611(4)  -.4779(3)  .0229(5) Uani d . 1 . . O
  O3  .1020(4)  .3411(4)  .2924(3)  .0216(5) Uani d D 1 . . O
  O4  .6475(4)  .2698(4)  .2599(4)  .0261(6) Uani d D 1 . . O
  C1  .0559(5)  .2483(6)  -.2210(5)  .0236(7) Uani d . 1 . . C
  C2  .2234(5)  .1474(5)  -.2540(5)  .0223(7) Uani d . 1 . . C
  C3  .4239(5)  .2736(5)  -.3114(4)  .0167(6) Uani d . 1 . . C
  H1  -.205(8)  .029(7)  -.258(6)  .027(12) Uiso d . 1 . . H
  H2  -.199(6)  .187(6)  -.110(5)  .017(9) Uiso d . 1 . . H
  H3  -.005(6)  .260(6)  -.336(5)  .014(9) Uiso d . 1 . . H
  H4  .142(10)  .397(10)  -.094(8)  .066(17) Uiso d . 1 . . H
  H5  .140(8)  -.002(8)  -.369(7)  .038(12) Uiso d . 1 . . H
  H6  .326(10)  .023(9)  -.125(8)  .052(16) Uiso d . 1 . . H
  H7  .368(8)  .214(8)  .003(7)  .032(12) Uiso d . 1 . . H
  H8  .185(8)  .429(7)  .270(8)  .057(17) Uiso d D 1 . . H
  H9  .177(7)  .334(7)  .373(5)  .029(12) Uiso d D 1 . . H
  H10  .599(7)  .285(7)  .351(5)  .028(11) Uiso d D 1 . . H
  H11  .776(5)  .321(7)  .288(7)  .041(14) Uiso d D 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cu1  .0092(3)  .0185(3)  .0175(3)  .0052(2)  .00514(19)  .0121(2)
  N1  .0118(12)  .0210(14)  .0180(13)  .0042(11)  .0028(10)  .0113(12)
  N2  .0119(12)  .0195(13)  .0192(13)  .0055(11)  .0044(11)  .0102(12)
  O1  .0161(11)  .0278(13)  .0259(12)  .0042(9)  .0035(9)  .0176(10)
  O2  .0212(11)  .0285(12)  .0223(11)  .0076(10)  .0068(9)  .0152(10)
  O3  .0154(11)  .0226(12)  .0263(13)  .0034(9)  .0024(10)  .0132(10)
  O4  .0183(12)  .0328(14)  .0216(12)  .0087(11)  .0030(10)  .0052(11)
  C1  .0168(15)  .0333(19)  .0319(18)  .0104(14)  .0099(13)  .0242(16)
  C2  .0192(16)  .0300(18)  .0245(16)  .0099(14)  .0061(13)  .0179(15)
  C3  .0139(14)  .0196(15)  .0235(15)  .0075(12)  .0076(12)  .0146(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu1 N1 . 2.009(3) yes
  Cu1 N1 2 2.009(3) ?
  Cu1 N2 2 2.022(3) ?
  Cu1 N2 . 2.022(3) yes
  Cu1 O3 2 2.613(3) ?
  Cu1 O3 . 2.613(3) yes
  N1 C2 . 1.472(4) ?
  N1 H6 .  .80(6) ?
  N1 H7 .  .79(5) ?
  N2 C1 . 1.485(4) ?
  N2 H1 .  .77(5) ?
  N2 H2 .  .84(4) ?
  O1 C3 . 1.246(4) ?
  O2 C3 . 1.257(4) ?
  O3 H8 .  .78(3) ?
  O3 H9 .  .78(3) ?
  O4 H10 .  .78(3) ?
  O4 H11 .  .77(3) ?
  C1 C2 . 1.513(5) ?
  C1 H3 .  .98(4) ?
  C1 H4 . 1.13(6) ?
  C2 C3 . 1.530(4) ?
  C2 H5 . 1.09(5) ?
_cod_database_code 2011564